N-(2-butyl-1H-1,3-benzodiazol-5-yl)acetamide

• ChemBase ID: 259323
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: n1c2c([nH]c1CCCC)ccc(c2)NC(=O)C
• Canonical SMILES: CCCCc1nc2c([nH]1)ccc(c2)NC(=O)C
• InChI: InChI=1S/C13H17N3O/c1-3-4-5-13-15-11-7-6-10(14-9(2)17)8-12(11)16-13/h6-8H,3-5H2,1-2H3,(H,14,17)(H,15,16)
• InChIKey: PJQFKAXVABNTKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-butyl-1H-1,3-benzodiazol-5-yl)acetamide
• IUPAC Traditional name: N-(2-butyl-1H-1,3-benzodiazol-5-yl)acetamide
• Synonyms: N-(2-butyl-1H-1,3-benzodiazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD11858014
• PubChem SID: 164315233
• PubChem CID: 39871077

CALCULATED PROPERTIES

• Acid pKa: 12.562312
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.518801
• LogD (pH = 7.4): 2.1855297
• Log P: 2.2099524
• Molar Refractivity: 68.1011 cm^3
• Polarizability: 26.818937 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192 - 194°C
• Hydrophobicity(logP): 3.061

Product Information

• Purity: 95%